CID 122196588

Chembl3638294

Structural Information

Molecular Formula
C20H26O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)OS(=O)(=O)O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C20H26O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18H,4-11H2,2H3,(H,22,23,24)/t15-,16+,17+,18-,19-,20+/m0/s1
InChIKey
GCUIJBFFHDSMDP-JBKQDOAHSA-N
Compound name
[(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1501 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.157376 197.8
[M+Na]+ 401.139318 208.2
[M-H]- 377.142824 200.0
[M+NH4]+ 396.183923 216.3
[M+K]+ 417.113258 197.4
[M+H-H2O]+ 361.147360 188.8
[M+HCOO]- 423.148301 198.3
[M+CH3COO]- 437.163951 217.0
[M+Na-2H]- 399.124766 198.9
[M]+ 378.14955142 191.6
[M]- 378.15064858 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.